N-benzyl-3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 764197
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: c1(c(n2c(n1)cccc2)CN1C(c2ccc(cc2)F)CCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H27FN4O/c1-30(18-20-8-3-2-4-9-20)27(33)26-24(32-17-6-5-11-25(32)29-26)19-31-16-7-10-23(31)21-12-14-22(28)15-13-21/h2-6,8-9,11-15,17,23H,7,10,16,18-19H2,1H3
• InChIKey: SDHFESDREQRGMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3859506
• LogD (pH = 7.4): 4.0169497
• Log P: 4.362003
• 摩尔折射率: 129.5092 cm^3
• 极化性: 48.644535 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.69
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6